4-(4-fluorophenoxy)-1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperidine-4-carboxylic acid

• ChemBase编号: 441532
• 分子式: C18H17FN4O3
• 平均质量: 356.3509832
• 单一同位素质量: 356.12846864
• SMILES: c1(c2c(ncn1)[nH]cc2)N1CCC(C(=O)O)(CC1)Oc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)OC1(CCN(CC1)c1ncnc2c1cc[nH]2)C(=O)O
• InChI: InChI=1S/C18H17FN4O3/c19-12-1-3-13(4-2-12)26-18(17(24)25)6-9-23(10-7-18)16-14-5-8-20-15(14)21-11-22-16/h1-5,8,11H,6-7,9-10H2,(H,24,25)(H,20,21,22)
• InChIKey: NRUGLSIAWIRXCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-fluorophenoxy)-1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperidine-4-carboxylic acid
• IUPAC传统名: 4-(4-fluorophenoxy)-1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperidine-4-carboxylic acid
• 别名: 4-(4-fluorophenoxy)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.5906327
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.52014476
• LogD (pH = 7.4): 0.12213391
• Log P: 0.5330146
• 摩尔折射率: 92.8285 cm^3
• 极化性: 35.047916 Å^3
• 极化表面积: 91.34 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.22
• LOG S: -3.3
• 极化表面积: 91.34 Å^2
• 可自由旋转的化学键: 4